| Pubchem ID | 135313501 |
|---|---|
| CAS | 8007-20-3 |
| IUPAC name | methyl 3,3-difluoro-1-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]cyclobutane-1-carboxylate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | COCCCOC1=C(C=CC(=C1)CC2(CC(C2)(F)F)C(=O)OC)OC |
| InCheykey | InChI=1S/C18H24F2O5/c1-22-7-4-8-25-15-9-13(5-6-14(15)23-2)10-17(16(21)24-3)11-18(19,20)12-17/h5-6,9H,4,7-8,10-12H2,1-3H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 358.382 | 0 | 7 | 10 | 54.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Non-Degradable |